methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate

C26H23FN4O3 — CID 146465785

IUPACmethyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C5C3C1(C(=O)Nc1ccc(F)c(-n3cc6cc(C(C)C)cnc6n3)c1)C5C42
InChIInChI=1S/C26H23FN4O3/c1-10(2)11-6-12-9-31(30-22(12)28-8-11)15-7-13(4-5-14(15)27)29-23(32)25-18-16-17-20(18)26(25,24(33)34-3)21(17)19(16)25/h4-10,16-21H,1-3H3,(H,29,32)
InChIKeyLLPBRYLMHJHFQY-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate

methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate (PubChem CID 146465785) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate
PubChem CID146465785
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Namemethyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C5C3C1(C(=O)Nc1ccc(F)c(-n3cc6cc(C(C)C)cnc6n3)c1)C5C42
InChIInChI=1S/C26H23FN4O3/c1-10(2)11-6-12-9-31(30-22(12)28-8-11)15-7-13(4-5-14(15)27)29-23(32)25-18-16-17-20(18)26(25,24(33)34-3)21(17)19(16)25/h4-10,16-21H,1-3H3,(H,29,32)
InChIKeyLLPBRYLMHJHFQY-UHFFFAOYSA-N
XLogP3.53
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]cyclopropane-1-carboxamide
CID 142487091
3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea
CID 150693575
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 142487172
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 142487155
5-fluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 137352918
3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 137353120
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyrazine-2-carboxamide
CID 137353259
2-cyclobutyl-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]acetamide
CID 142486961
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 164812160
propan-2-yl N-[2-(2-fluoro-5-formamidophenyl)pyrazolo[3,4-b]pyridin-5-yl]carbamate
CID 167133669
N-[4-fluoro-3-[5-(2-methylpropyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 137352878
N-[3-(5-chloropyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]-3-fluoroazetidine-1-carboxamide
CID 142487033

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate?
The IUPAC name of methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate (CID 146465785) is methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate.
What is the SMILES notation for methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate?
The canonical SMILES for methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate is COC(=O)C12C3C4C5C3C1(C(=O)Nc1ccc(F)c(-n3cc6cc(C(C)C)cnc6n3)c1)C5C42.
What is the InChIKey of methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate?
The InChIKey is LLPBRYLMHJHFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-10(2)11-6-12-9-31(30-22(12)28-8-11)15-7-13(4-5-14(15)27)29-23(32)25-18-16-17-20(18)26(25,24(33)34-3)21(17)19(16)25/h4-10,16-21H,1-3H3,(H,29,32).
What are the key properties of methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate?
methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate is sourced from PubChem (CID 146465785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).